Compound Detail

CHEMBL486504

N-ACETYLCOLCHINOL

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COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486504
Name	N-ACETYLCOLCHINOL
Phase	Preclinical
Structure Type	MOL
InChI Key	WJJZQSCOTJYYSP-INIZCTEOSA-N

Known Names

(-)-n-acetylcolchinol Colchinol, n-acetyl- Desphosphoryl zd-6126 N-acetylcolchinol NSC-51045

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.4

MW (Da)

3.21

ALogP

HBA

HBD

77.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C20H23NO5
MW	357.41
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	0.94

Activity Summary

IC50 9 meas. best 7.14

EC50 7 meas. best 7.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.14	6.975	72.0	4
B16-F10 CHEMBL612656	IC50	7.14	7.14	72.0	1
KB CHEMBL398	IC50	7.12	7.12	75.0	1
HCT-116 CHEMBL394	IC50	7.0	7.0	100.0	1
MDA-MB-435 CHEMBL614697	IC50	6.85	6.85	140.0	1
BJ CHEMBL614358	EC50	6.84	6.67	146.0	3
A549 CHEMBL392	IC50	6.6	6.6	250.0	1
MDA-MB-231 CHEMBL400	IC50	6.16	6.16	700.0	1
DU-145 CHEMBL613508	IC50	6.14	6.14	720.0	1
Unchecked CHEMBL612545	IC50	5.52	5.52	3000.0	1
PANC-1 CHEMBL614139	IC50	5.36	5.36	4400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	72.0	nM	7.14	PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi...	-
B16-F10	IC50	=	72.0	nM	7.14	Antiproliferative activity against mouse B16F10 cells after 72 hrs	18503262
KB	IC50	=	75.0	nM	7.12	Cytotoxicity against human KB cells after 72 hrs	18503262
Unchecked	EC50	=	88.0	nM	7.06	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	EC50	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
HCT-116	IC50	=	100.0	nM	7.0	Antiproliferative activity against human HCT116 cells after 72 hrs	18503262
MDA-MB-435	IC50	=	140.0	nM	6.85	Antiproliferative activity against human MDA-MB-435 cells after 72 hrs	18503262
BJ	EC50	=	146.0	nM	6.84	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	193.0	nM	6.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	201.0	nM	6.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
A549	IC50	=	250.0	nM	6.6	Antiproliferative activity against human A549 cells after 72 hrs	18503262
BJ	EC50	=	345.0	nM	6.46	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
MDA-MB-231	IC50	=	700.0	nM	6.16	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs	18503262
DU-145	IC50	=	720.0	nM	6.14	Antiproliferative activity against human DU145 cells incubated for 72 hrs by WST...	32432867
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of sheep brain tubulin polymerization	18503262
PANC-1	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human PANC1 cells incubated for 72 hrs by WST...	32432867

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	No relevant target	2
18503262	10.1021/jm701466p	KB	1
18503262	10.1021/jm701466p	Unchecked	1
18503262	10.1021/jm701466p	B16-F10	1
18503262	10.1021/jm701466p	A549	1
18503262	10.1021/jm701466p	MDA-MB-435	1
18503262	10.1021/jm701466p	MDA-MB-231	1
18503262	10.1021/jm701466p	HCT-116	1
18503262	10.1021/jm701466p	MCF7	1
18503262	10.1021/jm701466p	L1210	1
18503262	10.1021/jm701466p	K562	1
18503262	10.1021/jm701466p	HT-29	1
18503262	10.1021/jm701466p	NON-PROTEIN TARGET	1
32432867	10.1021/acs.jmedchem.0c00222	DU-145	1
32432867	10.1021/acs.jmedchem.0c00222	PANC-1	1

Data from ChEMBL 36 via Core Engine